V. Penkovsky et al., QUANTUM-CHEMICAL ASPECTS OF DIENE PHOSPHAALKENE CYCLOADDITIONS, Phosphorus, sulfur and silicon and the related elements, 77(1-4), 1993, pp. 633-636
Cycloaddition of dienes to phosphaalkenes was considered in the frames
of the frontier MO approach. Quantum-chemical MNDO and ab initio calc
ulations of frontier MO energies and structure for phosphaalkenes and
pi electronic transition state stabilization energies of reactive syst
ems confirmed that halogen-substituted phosphaalkenes are effective wh
ile diamino-substituted phosphaalkenes should not react with dienes. S
atisfactory description was also obtained for regioselectivity of dien
e-phosphaalkene cycloadditions.